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Cardinalin 12

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3bd207b5-3ee2-498a-bcf3-01cc2c598612
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1R,3S,4aS,10aS)-8-[(1R,3S,4aR,5R,10aS)-5,9-dihydroxy-7-methoxy-1,3-dimethyl-10-oxo-1,3,4,4a,5,10a-hexahydrobenzo[g]isochromen-8-yl]-9-hydroxy-7-methoxy-1,3-dimethyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene-5,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H36O10/c1-11-7-15-21(13(3)41-11)29(35)23-17(27(15)33)9-19(39-5)25(31(23)37)26-20(40-6)10-18-24(32(26)38)30(36)22-14(4)42-12(2)8-16(22)28(18)34/h9-16,21-22,27,33,37-38H,7-8H2,1-6H3/t11-,12-,13+,14+,15+,16-,21+,22+,27+/m0/s1
InChI Key SEFMRMJRLFTJBY-BWBHNWBASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36O10
Molecular Weight 580.60 g/mol
Exact Mass 580.23084734 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 3.80

Synonyms

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(1R,3S,4aS,10aS)-8-[(1R,3S,4aR,5R,10aS)-5,9-dihydroxy-7-methoxy-1,3-dimethyl-10-oxo-1,3,4,4a,5,10a-hexahydrobenzo[g]isochromen-8-yl]-9-hydroxy-7-methoxy-1,3-dimethyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene-5,10-dione
(1R,3S,4aS,10aS)-8-((1R,3S,4aR,5R,10aS)-5,9-dihydroxy-7-methoxy-1,3-dimethyl-10-oxo-1,3,4,4a,5,10a-hexahydrobenzo(g)isochromen-8-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-3,4,4a,10a-tetrahydro-1H-benzo(g)isochromene-5,10-dione
RefChem:123700
CHEBI:203515

2D Structure

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2D Structure of Cardinalin 12

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.97% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.54% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.13% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.77% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.07% 85.14%
CHEMBL2581 P07339 Cathepsin D 88.84% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.83% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.17% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.92% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.91% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.56% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.15% 94.00%
CHEMBL4208 P20618 Proteasome component C5 84.97% 90.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.68% 94.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.92% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.16% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.16% 98.46%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.28% 96.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.65% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.55% 96.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.67% 89.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.55% 89.62%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.54% 86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139584928
LOTUS LTS0133046
wikiData Q77378360